4-hydroxy-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 713961
• 分子式: C18H16N8O2
• 平均质量: 376.37204
• 单一同位素质量: 376.13962179
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H16N8O2/c27-17(14-8-20-15(24-18(14)28)9-26-11-19-10-23-26)21-6-13-7-22-25-16(13)12-4-2-1-3-5-12/h1-5,7-8,10-11H,6,9H2,(H,21,27)(H,22,25)(H,20,24,28)
• InChIKey: VNFLUASHLVTTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.772607
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.9126923
• LogD (pH = 7.4): 1.9128389
• Log P: 1.9130217
• 摩尔折射率: 114.2568 cm^3
• 极化性: 38.47721 Å^3
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.43
• 极化表面积: 134.5 Å^2
• 可自由旋转的化学键: 6